[(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate

C16H19NO4 — CID 10356814

IUPAC[(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate
SMILESO=C(O[C@H]1CC[C@H]2[C@H](O)CCCN2C1=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c18-13-7-4-10-17-12(13)8-9-14(15(17)19)21-16(20)11-5-2-1-3-6-11/h1-3,5-6,12-14,18H,4,7-10H2/t12-,13+,14-/m0/s1
InChIKeyITNCOHTYWAAACD-MJBXVCDLSA-N
MW289.33 g/mol
LogP1.36
Rot. Bonds2

About [(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate

[(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate (PubChem CID 10356814) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is [(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate
PubChem CID10356814
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate
SMILESO=C(O[C@H]1CC[C@H]2[C@H](O)CCCN2C1=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c18-13-7-4-10-17-12(13)8-9-14(15(17)19)21-16(20)11-5-2-1-3-6-11/h1-3,5-6,12-14,18H,4,7-10H2/t12-,13+,14-/m0/s1
InChIKeyITNCOHTYWAAACD-MJBXVCDLSA-N
XLogP1.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate?
The IUPAC name of [(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate (CID 10356814) is [(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate.
What is the SMILES notation for [(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate?
The canonical SMILES for [(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate is O=C(O[C@H]1CC[C@H]2[C@H](O)CCCN2C1=O)c1ccccc1.
What is the InChIKey of [(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate?
The InChIKey is ITNCOHTYWAAACD-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H19NO4/c18-13-7-4-10-17-12(13)8-9-14(15(17)19)21-16(20)11-5-2-1-3-6-11/h1-3,5-6,12-14,18H,4,7-10H2/t12-,13+,14-/m0/s1.
What are the key properties of [(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate?
[(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate has a molecular weight of 289.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate is sourced from PubChem (CID 10356814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).